2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C35H32F7N7O2S — CID 166488916

About 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 166488916) has the molecular formula C35H32F7N7O2S and a molecular weight of 747.74 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 166488916
• Molecular Formula: C35H32F7N7O2S
• Molecular Weight: 747.74 g/mol
• Exact Mass: 747.22
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)[C@H]1CF
• InChI: InChI=1S/C35H32F7N7O2S/c1-3-25(50)49-10-7-23(24(49)13-36)47(2)32-19-11-21(35(40,41)42)27(18-5-6-22(38)30-26(18)20(14-43)31(44)52-30)28(39)29(19)45-33(46-32)51-16-34-8-4-9-48(34)15-17(37)12-34/h3,5-6,11,17,23-24H,1,4,7-10,12-13,15-16,44H2,2H3/t17-,23-,24-,34+/m1/s1
• InChIKey: ZEFYYHXQEWFKSL-PQVCSJJDSA-N
• XLogP: 6.78
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.74
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 166488916) is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)[C@H]1CF.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is ZEFYYHXQEWFKSL-PQVCSJJDSA-N. The full InChI is InChI=1S/C35H32F7N7O2S/c1-3-25(50)49-10-7-23(24(49)13-36)47(2)32-19-11-21(35(40,41)42)27(18-5-6-22(38)30-26(18)20(14-43)31(44)52-30)28(39)29(19)45-33(46-32)51-16-34-8-4-9-48(34)15-17(37)12-34/h3,5-6,11,17,23-24H,1,4,7-10,12-13,15-16,44H2,2H3/t17-,23-,24-,34+/m1/s1.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 747.74 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(2S,3R)-2-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166488916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).